FMO DATABASE

FMODB ID: J23L9

Calculation Name: 2QNJ-A-Xray372

Preferred Name: Serine/threonine-protein kinase c-TAK1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2QNJ

Chain ID: A

ChEMBL ID: CHEMBL5600

UniProt ID: P27448

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5046709.84496
FMO2-HF: Nuclear repulsion	4916211.710285
FMO2-HF: Total energy	-130498.134675
FMO2-MP2: Total energy	-130878.310311

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLY)

Summations of interaction energy for fragment #1(A:43:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.548	-0.54	0.054	-1.049	-1.013	0.007

Interaction energy analysis for fragmet #1(A:43:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	45	MET	0	-0.003	-0.012	3.825	0.560	1.438	-0.010	-0.435	-0.432	0.001
4	A	46	GLY	0	-0.019	-0.007	6.928	0.256	0.256	0.000	0.000	0.000	0.000
5	A	47	SER	0	-0.082	-0.113	9.243	0.053	0.053	0.000	0.000	0.000	0.000
6	A	48	ASP	-1	-0.836	-0.836	12.063	-0.365	-0.365	0.000	0.000	0.000	0.000
7	A	49	GLU	-1	-0.773	-0.848	11.274	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	50	GLN	0	-0.044	-0.025	11.899	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	51	PRO	0	0.034	0.030	8.626	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	52	HIS	1	0.885	0.922	2.847	-4.105	-2.975	0.064	-0.614	-0.581	0.006
11	A	53	ILE	0	-0.007	-0.002	7.088	-0.226	-0.226	0.000	0.000	0.000	0.000
12	A	54	GLY	0	0.079	0.048	7.527	0.024	0.024	0.000	0.000	0.000	0.000
13	A	55	ASN	0	0.027	0.018	8.330	0.368	0.368	0.000	0.000	0.000	0.000
14	A	56	TYR	0	-0.049	-0.072	10.403	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	57	ARG	1	0.743	0.840	10.009	0.024	0.024	0.000	0.000	0.000	0.000
16	A	58	LEU	0	-0.043	-0.020	10.557	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	59	LEU	0	0.035	0.015	13.605	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	60	LYS	1	0.982	0.984	16.936	0.004	0.004	0.000	0.000	0.000	0.000
19	A	61	THR	0	-0.028	-0.020	19.486	0.000	0.000	0.000	0.000	0.000	0.000
20	A	62	ILE	0	-0.034	-0.028	20.816	0.002	0.002	0.000	0.000	0.000	0.000
21	A	63	GLY	0	0.096	0.067	23.397	0.005	0.005	0.000	0.000	0.000	0.000
22	A	64	LYS	1	0.850	0.937	23.389	0.066	0.066	0.000	0.000	0.000	0.000
23	A	65	GLY	0	0.088	0.050	24.879	0.006	0.006	0.000	0.000	0.000	0.000
24	A	66	ASN	0	-0.110	-0.066	25.523	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	67	PHE	0	0.041	0.019	24.381	0.006	0.006	0.000	0.000	0.000	0.000
26	A	68	ALA	0	-0.036	-0.012	21.902	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	69	LYS	1	0.878	0.945	18.734	0.111	0.111	0.000	0.000	0.000	0.000
28	A	70	VAL	0	0.059	0.037	20.525	0.006	0.006	0.000	0.000	0.000	0.000
29	A	71	LYS	1	0.897	0.946	15.244	0.138	0.138	0.000	0.000	0.000	0.000
30	A	72	LEU	0	0.035	0.044	18.829	0.014	0.014	0.000	0.000	0.000	0.000
31	A	73	ALA	0	-0.017	-0.011	14.908	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	74	ARG	1	1.000	1.012	15.239	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	75	HIS	0	0.056	0.026	14.445	0.014	0.014	0.000	0.000	0.000	0.000
34	A	76	ILE	0	-0.034	-0.036	9.660	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	77	LEU	0	-0.006	0.001	13.163	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	78	THR	0	0.030	0.021	15.774	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	79	GLY	0	-0.024	-0.013	17.841	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	80	ARG	1	0.838	0.919	19.411	-0.143	-0.143	0.000	0.000	0.000	0.000
39	A	81	GLU	-1	-0.915	-0.962	19.253	0.048	0.048	0.000	0.000	0.000	0.000
40	A	82	VAL	0	-0.042	-0.014	17.264	0.000	0.000	0.000	0.000	0.000	0.000
41	A	83	ALA	0	0.011	-0.005	19.932	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	84	ILE	0	-0.004	-0.003	14.299	0.006	0.006	0.000	0.000	0.000	0.000
43	A	85	LYS	1	0.934	0.968	18.384	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	86	ILE	0	-0.029	-0.016	14.866	0.001	0.001	0.000	0.000	0.000	0.000
45	A	87	ILE	0	-0.021	-0.035	18.051	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.906	-0.965	18.763	-0.145	-0.145	0.000	0.000	0.000	0.000
47	A	89	LYS	1	0.870	0.942	18.121	0.075	0.075	0.000	0.000	0.000	0.000
48	A	90	THR	0	0.005	-0.008	19.354	0.010	0.010	0.000	0.000	0.000	0.000
49	A	91	GLN	0	0.003	0.025	21.586	0.008	0.008	0.000	0.000	0.000	0.000
50	A	92	LEU	0	-0.055	-0.009	23.846	0.009	0.009	0.000	0.000	0.000	0.000
51	A	93	ASN	0	0.044	0.031	26.494	0.001	0.001	0.000	0.000	0.000	0.000
52	A	94	PRO	0	0.075	0.008	29.159	0.002	0.002	0.000	0.000	0.000	0.000
53	A	95	THR	0	0.021	0.006	30.001	0.002	0.002	0.000	0.000	0.000	0.000
54	A	96	SER	0	-0.002	-0.012	28.672	0.004	0.004	0.000	0.000	0.000	0.000
55	A	97	LEU	0	0.032	0.025	23.608	0.002	0.002	0.000	0.000	0.000	0.000
56	A	98	GLN	0	-0.004	-0.006	27.091	0.006	0.006	0.000	0.000	0.000	0.000
57	A	99	LYS	1	0.876	0.943	29.667	0.023	0.023	0.000	0.000	0.000	0.000
58	A	100	LEU	0	0.051	0.034	22.394	0.004	0.004	0.000	0.000	0.000	0.000
59	A	101	PHE	0	0.042	0.005	22.109	0.005	0.005	0.000	0.000	0.000	0.000
60	A	102	ARG	1	0.882	0.943	26.661	0.007	0.007	0.000	0.000	0.000	0.000
61	A	103	GLU	-1	-0.789	-0.901	27.647	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	104	VAL	0	0.038	0.022	23.012	0.005	0.005	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.909	0.950	25.988	0.000	0.000	0.000	0.000	0.000	0.000
64	A	106	ILE	0	-0.017	-0.008	28.765	0.004	0.004	0.000	0.000	0.000	0.000
65	A	107	MET	0	-0.007	0.002	25.515	0.001	0.001	0.000	0.000	0.000	0.000
66	A	108	LYS	1	0.910	0.977	23.436	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	109	ILE	0	-0.046	-0.014	28.010	0.003	0.003	0.000	0.000	0.000	0.000
68	A	110	LEU	0	-0.037	-0.009	31.366	0.001	0.001	0.000	0.000	0.000	0.000
69	A	111	ASN	0	0.009	-0.007	29.357	0.008	0.008	0.000	0.000	0.000	0.000
70	A	112	HIS	0	0.062	0.024	32.280	0.001	0.001	0.000	0.000	0.000	0.000
71	A	113	PRO	0	-0.016	-0.004	32.939	0.002	0.002	0.000	0.000	0.000	0.000
72	A	114	ASN	0	-0.041	-0.046	33.867	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	ILE	0	-0.017	0.017	31.278	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	116	VAL	0	-0.012	0.001	27.338	0.004	0.004	0.000	0.000	0.000	0.000
75	A	117	LYS	1	0.918	0.966	26.616	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	118	LEU	0	-0.026	-0.017	21.471	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	119	PHE	0	-0.029	-0.018	20.112	0.003	0.003	0.000	0.000	0.000	0.000
78	A	120	GLU	-1	-0.808	-0.876	14.291	0.276	0.276	0.000	0.000	0.000	0.000
79	A	121	VAL	0	-0.052	-0.030	17.667	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	122	ILE	0	0.046	0.036	11.026	0.015	0.015	0.000	0.000	0.000	0.000
81	A	123	GLU	-1	-0.892	-0.957	14.411	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	124	THR	0	0.003	0.014	10.981	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	125	GLU	-1	-0.895	-0.970	14.073	-0.116	-0.116	0.000	0.000	0.000	0.000
84	A	126	LYS	1	0.962	0.973	14.509	0.235	0.235	0.000	0.000	0.000	0.000
85	A	127	THR	0	-0.061	-0.032	13.862	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	128	LEU	0	0.017	0.012	15.401	0.011	0.011	0.000	0.000	0.000	0.000
87	A	129	TYR	0	0.001	0.000	11.524	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	130	LEU	0	0.009	0.006	16.470	0.021	0.021	0.000	0.000	0.000	0.000
89	A	131	ILE	0	0.001	0.022	14.823	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	132	MET	0	0.031	0.008	18.797	0.003	0.003	0.000	0.000	0.000	0.000
91	A	133	GLU	-1	-0.767	-0.893	22.092	0.045	0.045	0.000	0.000	0.000	0.000
92	A	134	TYR	0	-0.023	-0.008	23.064	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	135	ALA	0	0.017	0.003	24.884	0.004	0.004	0.000	0.000	0.000	0.000
94	A	136	SER	0	-0.038	-0.031	27.774	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	137	GLY	0	0.038	0.006	28.946	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	138	GLY	0	-0.014	0.008	31.355	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	139	GLU	-1	-0.864	-0.947	32.684	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	140	VAL	0	-0.026	-0.021	35.409	0.000	0.000	0.000	0.000	0.000	0.000
99	A	141	PHE	0	-0.007	-0.018	38.559	0.000	0.000	0.000	0.000	0.000	0.000
100	A	142	ASP	-1	-0.802	-0.894	36.449	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	143	TYR	0	-0.013	-0.003	38.235	0.000	0.000	0.000	0.000	0.000	0.000
102	A	144	LEU	0	-0.093	-0.045	39.838	0.001	0.001	0.000	0.000	0.000	0.000
103	A	145	VAL	0	-0.025	-0.014	42.368	0.000	0.000	0.000	0.000	0.000	0.000
104	A	146	ALA	0	-0.055	-0.021	40.570	0.000	0.000	0.000	0.000	0.000	0.000
105	A	147	HIS	0	-0.056	-0.039	38.996	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	148	GLY	0	0.013	0.027	44.302	0.001	0.001	0.000	0.000	0.000	0.000
107	A	149	ARG	1	0.890	0.955	45.987	0.000	0.000	0.000	0.000	0.000	0.000
108	A	150	MET	0	0.012	0.024	41.840	0.001	0.001	0.000	0.000	0.000	0.000
109	A	151	LYS	1	0.877	0.924	45.994	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.730	-0.864	49.175	0.006	0.006	0.000	0.000	0.000	0.000
111	A	153	LYS	1	0.906	0.948	49.995	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	154	GLU	-1	-0.802	-0.888	43.193	0.009	0.009	0.000	0.000	0.000	0.000
113	A	155	ALA	0	0.051	0.010	45.361	0.001	0.001	0.000	0.000	0.000	0.000
114	A	156	ARG	1	0.851	0.931	46.152	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	157	SER	0	-0.004	-0.009	44.270	0.001	0.001	0.000	0.000	0.000	0.000
116	A	158	LYS	1	0.963	0.992	40.353	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	159	PHE	0	0.032	0.007	42.126	0.000	0.000	0.000	0.000	0.000	0.000
118	A	160	ARG	1	0.848	0.934	44.634	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	161	GLN	0	-0.009	-0.010	38.525	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	162	ILE	0	0.008	0.003	39.958	0.001	0.001	0.000	0.000	0.000	0.000
121	A	163	VAL	0	-0.017	-0.010	41.148	0.000	0.000	0.000	0.000	0.000	0.000
122	A	164	SER	0	0.014	0.021	41.221	0.001	0.001	0.000	0.000	0.000	0.000
123	A	165	ALA	0	0.030	0.016	37.356	0.000	0.000	0.000	0.000	0.000	0.000
124	A	166	VAL	0	0.052	0.019	39.116	0.000	0.000	0.000	0.000	0.000	0.000
125	A	167	GLN	0	0.007	0.000	40.891	0.001	0.001	0.000	0.000	0.000	0.000
126	A	168	TYR	0	0.000	0.007	35.042	0.000	0.000	0.000	0.000	0.000	0.000
127	A	169	CYS	0	-0.017	0.003	37.256	0.001	0.001	0.000	0.000	0.000	0.000
128	A	170	HIS	0	-0.065	-0.044	39.076	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	GLN	0	-0.042	-0.002	41.314	0.000	0.000	0.000	0.000	0.000	0.000
130	A	172	LYS	1	0.882	0.945	36.317	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	173	ARG	1	0.836	0.909	39.204	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	174	ILE	0	-0.025	-0.012	34.959	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	175	VAL	0	-0.003	-0.007	39.151	0.001	0.001	0.000	0.000	0.000	0.000
134	A	176	HIS	0	0.019	0.009	35.937	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	ARG	1	0.806	0.906	39.534	0.001	0.001	0.000	0.000	0.000	0.000
136	A	178	ASP	-1	-0.892	-0.957	37.993	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	179	LEU	0	-0.003	0.013	38.822	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	180	LYS	1	0.880	0.956	35.742	0.016	0.016	0.000	0.000	0.000	0.000
139	A	181	ALA	0	0.018	-0.008	38.890	0.002	0.002	0.000	0.000	0.000	0.000
140	A	182	GLU	-1	-0.875	-0.921	33.571	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	183	ASN	0	-0.060	-0.040	33.451	0.000	0.000	0.000	0.000	0.000	0.000
142	A	184	LEU	0	-0.043	-0.033	34.904	0.004	0.004	0.000	0.000	0.000	0.000
143	A	185	LEU	0	0.044	0.036	29.840	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	186	LEU	0	-0.012	-0.013	33.709	0.003	0.003	0.000	0.000	0.000	0.000
145	A	187	ASP	-1	-0.823	-0.902	30.485	0.027	0.027	0.000	0.000	0.000	0.000
146	A	188	ALA	0	-0.002	-0.003	29.985	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	189	ASP	-1	-0.941	-0.953	32.004	0.034	0.034	0.000	0.000	0.000	0.000
148	A	190	MET	0	-0.087	-0.041	34.865	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	191	ASN	0	-0.008	0.001	34.629	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	192	ILE	0	-0.001	0.002	34.592	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	193	LYS	1	0.791	0.913	30.240	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	194	ILE	0	-0.032	-0.030	33.161	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	195	ALA	0	0.008	0.008	29.993	0.004	0.004	0.000	0.000	0.000	0.000
154	A	196	ASP	-1	-0.854	-0.939	29.011	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	197	PHE	0	0.003	0.006	31.489	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	198	GLY	0	-0.026	-0.021	33.803	0.002	0.002	0.000	0.000	0.000	0.000
157	A	199	PHE	0	-0.100	-0.031	28.050	0.001	0.001	0.000	0.000	0.000	0.000
158	A	200	SER	0	-0.110	-0.063	31.597	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	201	ASN	0	0.067	0.020	32.126	0.000	0.000	0.000	0.000	0.000	0.000
160	A	202	GLU	-1	-0.862	-0.906	29.022	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	203	PHE	0	-0.002	-0.011	25.371	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	204	THR	0	0.048	0.006	26.458	0.000	0.000	0.000	0.000	0.000	0.000
163	A	205	VAL	0	0.095	0.032	27.939	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	206	GLY	0	0.016	0.022	29.333	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	207	GLY	0	0.036	0.027	31.205	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	208	LYS	1	0.783	0.878	31.650	0.042	0.042	0.000	0.000	0.000	0.000
167	A	209	LEU	0	-0.026	-0.025	35.300	0.002	0.002	0.000	0.000	0.000	0.000
168	A	210	ASP	-1	-0.856	-0.938	34.200	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	211	THR	0	-0.058	0.001	35.553	0.003	0.003	0.000	0.000	0.000	0.000
170	A	212	PHE	0	-0.021	-0.030	36.868	0.002	0.002	0.000	0.000	0.000	0.000
171	A	213	CYS	0	0.022	0.009	38.234	0.001	0.001	0.000	0.000	0.000	0.000
172	A	214	GLY	0	0.067	0.036	39.682	0.001	0.001	0.000	0.000	0.000	0.000
173	A	215	SER	0	0.026	0.011	40.908	0.001	0.001	0.000	0.000	0.000	0.000
174	A	216	PRO	0	0.001	-0.002	42.567	0.002	0.002	0.000	0.000	0.000	0.000
175	A	217	PRO	0	0.020	0.011	44.680	0.001	0.001	0.000	0.000	0.000	0.000
176	A	218	TYR	0	0.011	0.010	42.955	0.002	0.002	0.000	0.000	0.000	0.000
177	A	219	ALA	0	0.010	0.038	46.034	0.001	0.001	0.000	0.000	0.000	0.000
178	A	220	ALA	0	0.021	0.010	47.264	0.000	0.000	0.000	0.000	0.000	0.000
179	A	221	PRO	0	0.061	0.023	50.068	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	222	GLU	-1	-0.852	-0.926	51.347	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	223	LEU	0	-0.011	0.007	46.747	0.000	0.000	0.000	0.000	0.000	0.000
182	A	224	PHE	0	-0.034	-0.028	50.275	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	225	GLN	0	-0.063	-0.052	53.959	0.001	0.001	0.000	0.000	0.000	0.000
184	A	226	GLY	0	-0.002	0.008	54.047	0.000	0.000	0.000	0.000	0.000	0.000
185	A	227	LYS	1	0.916	0.979	54.657	0.003	0.003	0.000	0.000	0.000	0.000
186	A	228	LYS	1	0.907	0.978	49.686	0.001	0.001	0.000	0.000	0.000	0.000
187	A	229	TYR	0	0.003	0.006	44.895	0.001	0.001	0.000	0.000	0.000	0.000
188	A	230	ASP	-1	-0.854	-0.975	46.160	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	231	GLY	0	0.005	0.014	46.241	0.000	0.000	0.000	0.000	0.000	0.000
190	A	232	PRO	0	0.051	0.004	45.619	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	233	GLU	-1	-0.851	-0.930	46.668	0.002	0.002	0.000	0.000	0.000	0.000
192	A	234	VAL	0	-0.010	0.005	45.539	0.000	0.000	0.000	0.000	0.000	0.000
193	A	235	ASP	-1	-0.715	-0.850	42.371	0.001	0.001	0.000	0.000	0.000	0.000
194	A	236	VAL	0	-0.035	-0.017	45.078	0.000	0.000	0.000	0.000	0.000	0.000
195	A	237	TRP	0	0.014	0.014	48.000	0.001	0.001	0.000	0.000	0.000	0.000
196	A	238	SER	0	-0.018	-0.044	44.297	0.000	0.000	0.000	0.000	0.000	0.000
197	A	239	LEU	0	0.008	-0.005	43.168	0.000	0.000	0.000	0.000	0.000	0.000
198	A	240	GLY	0	0.001	-0.009	46.162	0.001	0.001	0.000	0.000	0.000	0.000
199	A	241	VAL	0	-0.039	-0.020	46.826	0.000	0.000	0.000	0.000	0.000	0.000
200	A	242	ILE	0	0.023	0.013	42.167	0.000	0.000	0.000	0.000	0.000	0.000
201	A	243	LEU	0	0.014	0.021	45.607	0.000	0.000	0.000	0.000	0.000	0.000
202	A	244	TYR	0	-0.040	-0.050	48.167	0.000	0.000	0.000	0.000	0.000	0.000
203	A	245	THR	0	-0.051	-0.015	45.198	0.000	0.000	0.000	0.000	0.000	0.000
204	A	246	LEU	0	0.005	0.012	42.906	0.000	0.000	0.000	0.000	0.000	0.000
205	A	247	VAL	0	-0.008	-0.020	46.545	0.000	0.000	0.000	0.000	0.000	0.000
206	A	248	SER	0	-0.062	-0.044	49.947	0.000	0.000	0.000	0.000	0.000	0.000
207	A	249	GLY	0	0.013	-0.004	47.140	0.000	0.000	0.000	0.000	0.000	0.000
208	A	250	SER	0	-0.059	-0.015	47.879	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	251	LEU	0	0.061	0.013	45.590	0.001	0.001	0.000	0.000	0.000	0.000
210	A	252	PRO	0	-0.036	0.006	49.465	0.000	0.000	0.000	0.000	0.000	0.000
211	A	253	PHE	0	-0.043	-0.039	51.223	0.000	0.000	0.000	0.000	0.000	0.000
212	A	254	ASP	-1	-0.802	-0.920	49.592	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	255	GLY	0	-0.096	-0.045	51.382	0.001	0.001	0.000	0.000	0.000	0.000
214	A	256	GLN	0	0.023	0.021	51.227	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	257	ASN	0	0.006	0.013	51.188	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	258	LEU	0	0.074	0.020	48.149	0.001	0.001	0.000	0.000	0.000	0.000
217	A	259	LYN	0	0.031	0.065	51.878	0.001	0.001	0.000	0.000	0.000	0.000
218	A	260	GLU	-1	-0.818	-0.925	55.001	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	261	LEU	0	-0.005	0.021	49.679	0.001	0.001	0.000	0.000	0.000	0.000
220	A	262	ARG	1	0.917	0.931	53.259	0.010	0.010	0.000	0.000	0.000	0.000
221	A	263	GLU	-1	-0.965	-0.978	54.778	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	264	ARG	1	0.842	0.903	55.398	0.009	0.009	0.000	0.000	0.000	0.000
223	A	265	VAL	0	0.007	0.010	51.703	0.001	0.001	0.000	0.000	0.000	0.000
224	A	266	LEU	0	-0.039	-0.034	54.935	0.001	0.001	0.000	0.000	0.000	0.000
225	A	267	ARG	1	0.914	0.971	57.754	0.005	0.005	0.000	0.000	0.000	0.000
226	A	268	GLY	0	0.033	0.018	57.019	0.001	0.001	0.000	0.000	0.000	0.000
227	A	269	LYS	1	0.870	0.943	58.104	0.003	0.003	0.000	0.000	0.000	0.000
228	A	270	TYR	0	0.052	0.016	56.005	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	271	ARG	1	0.950	0.986	57.505	0.003	0.003	0.000	0.000	0.000	0.000
230	A	272	ILE	0	0.048	0.055	57.290	0.000	0.000	0.000	0.000	0.000	0.000
231	A	273	PRO	0	-0.025	-0.009	55.425	0.000	0.000	0.000	0.000	0.000	0.000
232	A	274	PHE	0	0.058	0.003	58.723	0.000	0.000	0.000	0.000	0.000	0.000
233	A	275	TYR	0	-0.035	-0.019	54.021	0.000	0.000	0.000	0.000	0.000	0.000
234	A	276	MET	0	-0.048	0.003	54.086	0.001	0.001	0.000	0.000	0.000	0.000
235	A	277	SER	0	0.001	-0.010	56.338	0.000	0.000	0.000	0.000	0.000	0.000
236	A	278	THR	0	0.063	0.003	58.674	0.000	0.000	0.000	0.000	0.000	0.000
237	A	279	ASP	-1	-0.841	-0.916	57.695	0.006	0.006	0.000	0.000	0.000	0.000
238	A	280	CYS	0	-0.026	-0.007	53.973	0.000	0.000	0.000	0.000	0.000	0.000
239	A	281	GLU	-1	-0.821	-0.909	55.739	0.001	0.001	0.000	0.000	0.000	0.000
240	A	282	ASN	0	-0.043	-0.039	58.123	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	283	LEU	0	-0.008	0.009	51.458	0.000	0.000	0.000	0.000	0.000	0.000
242	A	284	LEU	0	0.004	-0.004	51.986	0.000	0.000	0.000	0.000	0.000	0.000
243	A	285	LYS	1	0.814	0.912	54.845	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	286	ARG	1	0.880	0.946	55.173	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	287	PHE	0	-0.003	0.007	48.697	0.000	0.000	0.000	0.000	0.000	0.000
246	A	288	LEU	0	-0.017	-0.003	51.251	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	289	VAL	0	-0.043	0.001	54.615	0.000	0.000	0.000	0.000	0.000	0.000
248	A	290	LEU	0	0.029	-0.002	55.942	0.000	0.000	0.000	0.000	0.000	0.000
249	A	291	ASN	0	-0.037	-0.025	56.935	0.000	0.000	0.000	0.000	0.000	0.000
250	A	292	PRO	0	0.064	0.013	53.673	0.000	0.000	0.000	0.000	0.000	0.000
251	A	293	ILE	0	0.004	0.012	54.990	0.001	0.001	0.000	0.000	0.000	0.000
252	A	294	LYS	1	0.916	0.955	57.480	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	295	ARG	1	0.787	0.892	50.940	0.001	0.001	0.000	0.000	0.000	0.000
254	A	296	GLY	0	0.014	0.016	54.631	0.000	0.000	0.000	0.000	0.000	0.000
255	A	297	THR	0	0.034	0.006	51.662	0.000	0.000	0.000	0.000	0.000	0.000
256	A	298	LEU	0	0.090	0.035	45.280	0.000	0.000	0.000	0.000	0.000	0.000
257	A	299	GLU	-1	-0.876	-0.953	48.196	0.012	0.012	0.000	0.000	0.000	0.000
258	A	300	GLN	0	-0.063	-0.052	50.567	0.001	0.001	0.000	0.000	0.000	0.000
259	A	301	ILE	0	-0.020	0.000	50.569	0.000	0.000	0.000	0.000	0.000	0.000
260	A	302	MET	0	-0.035	0.001	47.312	0.000	0.000	0.000	0.000	0.000	0.000
261	A	303	LYS	1	0.975	1.010	50.709	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	304	ASP	-1	-0.876	-0.938	53.654	0.007	0.007	0.000	0.000	0.000	0.000
263	A	305	ARG	1	0.988	0.983	54.542	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	306	TRP	0	-0.036	-0.015	49.481	0.001	0.001	0.000	0.000	0.000	0.000
265	A	307	ILE	0	-0.007	-0.010	48.673	0.000	0.000	0.000	0.000	0.000	0.000
266	A	308	ASN	0	0.024	0.019	50.330	0.002	0.002	0.000	0.000	0.000	0.000
267	A	309	ALA	0	-0.017	0.008	52.639	0.000	0.000	0.000	0.000	0.000	0.000
268	A	310	GLY	0	-0.044	-0.024	52.365	0.000	0.000	0.000	0.000	0.000	0.000
269	A	311	HIS	0	-0.056	-0.021	47.022	0.000	0.000	0.000	0.000	0.000	0.000
270	A	312	GLU	-1	-0.875	-0.939	52.031	0.013	0.013	0.000	0.000	0.000	0.000
271	A	313	GLU	-1	-0.939	-0.958	52.334	0.017	0.017	0.000	0.000	0.000	0.000
272	A	314	ASP	-1	-0.972	-1.000	47.545	0.022	0.022	0.000	0.000	0.000	0.000
273	A	315	GLU	-1	-0.897	-0.948	49.548	0.013	0.013	0.000	0.000	0.000	0.000
274	A	316	LEU	0	-0.078	-0.040	44.954	0.001	0.001	0.000	0.000	0.000	0.000
275	A	317	LYS	1	0.912	0.949	46.490	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	318	PRO	0	-0.008	-0.021	45.347	0.000	0.000	0.000	0.000	0.000	0.000
277	A	319	PHE	0	0.014	0.012	37.148	0.001	0.001	0.000	0.000	0.000	0.000
278	A	320	VAL	0	0.006	-0.005	41.522	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	321	GLU	-1	-0.870	-0.927	34.186	0.037	0.037	0.000	0.000	0.000	0.000
280	A	322	PRO	0	-0.033	-0.004	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	323	GLU	-1	-0.887	-0.945	34.548	0.050	0.050	0.000	0.000	0.000	0.000
282	A	324	LEU	0	-0.042	-0.024	28.018	0.002	0.002	0.000	0.000	0.000	0.000
283	A	325	ASP	-1	-0.851	-0.925	32.644	0.069	0.069	0.000	0.000	0.000	0.000
284	A	326	ILE	0	-0.041	0.009	28.941	0.007	0.007	0.000	0.000	0.000	0.000
285	A	327	SER	0	0.033	0.002	29.801	0.006	0.006	0.000	0.000	0.000	0.000
286	A	328	ASP	-1	-0.769	-0.846	29.615	0.084	0.084	0.000	0.000	0.000	0.000
287	A	329	GLN	0	0.067	0.014	29.383	0.006	0.006	0.000	0.000	0.000	0.000
288	A	330	LYS	1	0.877	0.945	29.324	-0.075	-0.075	0.000	0.000	0.000	0.000
289	A	331	ARG	1	0.822	0.896	25.999	-0.091	-0.091	0.000	0.000	0.000	0.000
290	A	332	ILE	0	0.027	0.025	25.125	0.016	0.016	0.000	0.000	0.000	0.000
291	A	333	ASP	-1	-0.876	-0.944	24.845	0.122	0.122	0.000	0.000	0.000	0.000
292	A	334	ILE	0	-0.049	-0.028	22.552	0.011	0.011	0.000	0.000	0.000	0.000
293	A	335	MET	0	-0.054	-0.031	19.966	0.013	0.013	0.000	0.000	0.000	0.000
294	A	336	VAL	0	0.015	0.018	20.378	0.025	0.025	0.000	0.000	0.000	0.000
295	A	337	GLY	0	-0.034	-0.009	21.292	0.012	0.012	0.000	0.000	0.000	0.000
296	A	338	MET	0	-0.121	-0.058	17.004	0.023	0.023	0.000	0.000	0.000	0.000
297	A	339	GLY	0	-0.024	-0.007	16.367	0.054	0.054	0.000	0.000	0.000	0.000
298	A	340	TYR	0	-0.048	-0.008	15.548	0.018	0.018	0.000	0.000	0.000	0.000
299	A	341	SER	0	0.010	0.014	19.128	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	342	GLN	0	0.070	-0.012	21.978	0.006	0.006	0.000	0.000	0.000	0.000
301	A	343	GLU	-1	-0.943	-0.958	24.633	0.104	0.104	0.000	0.000	0.000	0.000
302	A	344	GLU	-1	-0.861	-0.937	18.411	0.231	0.231	0.000	0.000	0.000	0.000
303	A	345	ILE	0	0.016	0.001	22.083	0.000	0.000	0.000	0.000	0.000	0.000
304	A	346	GLN	0	0.037	0.014	23.479	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	347	GLU	-1	-0.834	-0.892	23.482	0.082	0.082	0.000	0.000	0.000	0.000
306	A	348	SER	0	-0.062	-0.055	20.289	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	349	LEU	0	-0.002	-0.006	23.332	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	350	SER	0	-0.066	-0.027	25.966	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	351	LYS	1	0.791	0.869	25.821	-0.082	-0.082	0.000	0.000	0.000	0.000
310	A	352	MET	0	-0.013	0.022	24.990	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	353	LYS	1	0.883	0.938	21.037	-0.128	-0.128	0.000	0.000	0.000	0.000
312	A	354	TYR	0	-0.059	-0.030	20.597	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	355	ASP	-1	-0.717	-0.837	16.891	0.165	0.165	0.000	0.000	0.000	0.000
314	A	356	GLU	-1	-0.871	-0.958	12.072	0.391	0.391	0.000	0.000	0.000	0.000
315	A	357	ILE	0	0.000	0.025	15.837	0.003	0.003	0.000	0.000	0.000	0.000
316	A	358	THR	0	-0.001	-0.023	19.047	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	359	ALA	0	0.001	0.006	17.526	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	360	THR	0	-0.038	-0.026	17.025	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	361	TYR	0	-0.012	-0.048	19.498	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	362	LEU	0	-0.016	-0.017	23.039	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	363	LEU	0	-0.035	-0.009	18.793	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	364	LEU	0	-0.002	-0.005	21.969	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	365	GLY	0	-0.057	-0.019	24.292	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	366	ARG	1	0.876	0.967	25.022	-0.073	-0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLY)